ベンゾチアジアゾールベースの発光ポリモルフのメカノクロミックな性質を,超分子有機枠トポロジーで解明する
Marcelo Echeverri1, Constanza Ruiz1, Sergio Gámez-Valenzuela2
1Multifunctional and Supramolecular Materials Group, Materials Science Factory, Instituto de Ciencia de Materiales de Madrid-Consejo Superior de Investigaciones Científicas (ICMM-CSIC), Sor Juana Inés de la Cruz 3, Cantoblanco, Madrid 28049, Spain.
Journal of the American Chemical Society
|September 11, 2020
まとめ
2つの新しい有機物質は ストレスや溶媒に晒されると 色が変わります このメカノクロミックな振る舞いは 結晶構造と超分子相互作用と関連しており 反応性のある材料を設計するための洞察を提供します
科学分野:
- 材料科学
- 有機化学
- クリスタルグラフィー
背景:
- 発光物質は光電子アプリケーションに不可欠です.
- 有機化合物のポリモルフィズムにより 異なる物理的性質が生じる.
- 刺激に反応する材料は 調節可能な機能を提供します
研究 の 目的:
- 4 - ブロモ-7 - 4 - ノニルフェニル) ベンゾ[c][1,2,5]チアジアゾールの2つの新しいルミノフォールポリモルフを合成し,特徴づけること.
- これらの多形体のメカノクロミックな性質と構造的基礎を調査する.
- 刺激に反応する有機物質の構造-特性関係を確立する.
主な方法:
- 構造の決定のためのX線結晶学.
- 超分子有機枠トポロジー (SOFT) 分析
- 時間依存密度関数理論 (TD-DFT) の計算
- 機械的ストレスと溶媒の蒸気被曝実験
主要な成果:
- 2つのポリモルフ (1αと1β) が合成され,異なる色放射を示した.
- 多形体間の可逆的なメカノクロミック・フェーズ変換は,シア・フォースと溶媒の蒸気に対する反応として観察された.
- SOFTの研究では,各ポリモルフの異なるトポロジカルネット (mabとpcu) が明らかになり,変化した超分子相互作用による構造変化と相関している.
- TD-DFTは観測された色の変化を合理化しました.
結論:
- メカノクロミックな行動は,超分子相互作用と結晶トポロジーの可逆的な変化に起因する.
- 刺激に反応する色の切り替えを説明する,明確なSOFT-プロパティの関係が確立された.
- 発見は,超分子設計に基づいた交換可能な性質を持つ新しい有機材料の設計のための基礎を提供します.
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